316309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 3 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 7 21 3 4 9 5 6 7 11 10 13 8 9 14 15 12 16 12 27 28 18 29 17 30 19 31 20 32 19 33 20 34 35 36 22 23 24 37 25 38 26 39 26 40 41 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -1.9376 2.1657 1.2453 1.4555 0.3631 2.7337 -0.8873 -1.087 -0.0048 2.8817 0.5458 1.7868 3.876 -2.3315 -0.1754 4.1228 -2.4937 5.1035 -1.4177 5.2269 -2.7333 -2.4426 -3.8063 -3.2472 -4.6109 -4.3313 -0.261 1.888 3.9191 -3.1945 0.6357 4.241 -3.4606 5.9621 -1.547 6.1795 -1.6194 -4.0258 -3.0304 -5.4551 -4.9578 -0.532 2.4341 1.6793 0.3292 -0.413 -0.2918 0.1958 1.5375 2.2804 -1.6565 -1.7563 -2.3684 0.3751 2.1696 3.6289 -2.2974 3.5128 -0.2755 4.2408 -1.6115 -1.1984 -1.1053 -1.9458 -1.7782 -2.6187 -2.5348 -2.3623 -3.416 1.4069 1.6405 4.2343 -3.3451 3.9915 0.2642 5.2857 -2.1204 -0.5382 -2.0122 -1.7136 -3.2079 -3.0587 1.2893 -0.684 -0.2159 0.1177 0.6292 -0.0502 0.7929 0.4589 -0.0501 0.3044 0.9682 0.808 -0.5538 0.614 -0.3941 0.1522 0.2695 -0.6994 -0.2335 -0.3466 0.3794 -0.9718 0.8368 -1.8914 -0.0829 -1.4469 1.3736 1.0857 -0.8642 1.0106 -0.7897 0.423 0.3956 -1.089 -0.5002 -0.4586 -1.3915 1.8982 -2.9537 0.2631 -2.1628 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004D39500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16606035388716177194 10411042 1 18409453625884763659 10616163 171 18266464204819488906 10693767 8 18127403664807154543 10871710 139 18337680732253976886 1100329 8 18337397050107766081 11045515 52 18333728052761584847 11101153 10 18337113462508019788 11115154 58 18128515207555425573 11135609 187 17974573794819473908 11513181 2 18267324062084334494 11578080 2 17774424045216928825 12403260 363 18333448730096421122 12422481 6 17774183222453833391 12553582 1 18410289254896076699 12633257 1 13613961187996376879 12788726 201 18265601088407884995 13004483 165 18341601633868934559 13009979 54 17702115857592225643 13140716 1 18410584967547085344 13583140 156 17488162830635862530 13642711 20 17616547588798782148 13690498 29 18196956408580365574 13782708 43 18059289865340521658 138480 1 15526862453751088825 13911987 19 17684383024074530244 14251757 5 18264756689305540453 14537116 161 17617605057861883141 14767858 380 18191038983297185892 14790565 3 17689722952255059112 15131766 46 15650483140591516014 16087824 20 18265336102470792473 17349148 13 17967531264356494322 17357779 13 18261106408947533702 17539 30 18340197497554239829 1813 80 18201450232424229319 20028762 73 17115209379525596749 20101258 96 18337966635547620489 20775438 99 17763695019786331685 21478907 32 18410576193118296609 21641784 216 18113915861458904036 22033318 11 17983331320132324907 221357 26 18262225733892793495 23227448 37 18192999205811955836 23402539 116 18411140229783138634 23536364 44 18262223457264422391 23559900 14 17979918208179482946 238 59 17400048247805787695 266924 87 18336263560714214492 283562 15 18407760331070458394 335352 9 17540823794066733294 34934 24 17972605381389911480 376196 1 16743115952551436001 38695281 34 17617658761410887629 44062 13 18126010352084131198 46194498 28 17388529695231551375 463206 1 18192995043699164855 5171179 24 18272926159526868528 59025328 239 17411859098589795493 5969126 39 18412257338123612814 70251023 43 18340483460571405667 7164475 11 18410855439059650302 7471813 234 18410852209106996374 7970288 3 18342174517845296414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.35 8.88 4.78 1.14 5.79 4.8 -0.24 -8.2 -2.3 -4.25 -0.48 -0.85 -0.6 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1191.252 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.17 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.75 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.09 40 0.15 41 0.15 7 0.08 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 anion 6 21 22 23 24 25 26 rings 6 3 4 5 7 8 9 rings 6 4 5 6 10 11 12 rings 6 6 10 13 16 18 20 rings 6 8 9 14 15 17 19 rings 26 0 0 0 0 0 0 0 1 1